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Magnetism and Crystal Field in PrCuAl₃ and NdCuAl₃

100%

Novák P., Diviš M.

Acta Physica Polonica A

2017

vol. 131

issue 4

964-966

During the last five years we developed method to calculate crystal field and magnetism of rare-earth ions in solids. The method is fully ab initio with the exception of a single parameter which adjust the position of f states relative to other valence states and it was successfully applied in insulating systems. In this contribution the method is used to explain multiplet splitting and magnetism in PrCuAl₃ and NdCuAl₃ intermetallics. For the Nd compound the agreement between theory and experiment is good, while for the PrCuAl₃ the agreement is less satisfactory which can be due to the more delocalized 4f electrons of Pr³⁺ comparing to Nd³⁺ ion.

Electronic Structure of PrCo_2Ge_2

71%

Diviš M., Vejpravová J., Rusz J., Prokleška J., Sechovský V.

Acta Physica Polonica A

2008

vol. 113

issue 1

295-298

The intermetallic compound PrCo_2Ge_2 exhibits very interesting physical properties: antiferromagnetism below T_N = 28 K, an order to order transition at T_R = 8 K, a rich magnetic phase diagram, and huge magnetocrystalline anisotropy as observed by recent experiments on a single crystal in a magnetic field up to 14 T. We performed first principles calculations based on the density functional theory. The localized 4f^2 configuration of Pr^{3+} was treated using the open core approximation. The electronic densities of states were obtained and the position of the Fermi level was found. The hybridization between the Co-3d, Pr-5d and Ge-4p states is discussed. The calculated magnetic moment of Co is found to be quite small (m_{Co} < 0.1 μ_B). The first principles calculations of the crystal field interaction were performed as well: the obtained crystal field parameters were used as the starting parameters for further refinement in comparison with experimental data of the magnetic susceptibility and specific heat. The crystal field splitting of the 4f states was determined.

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2 Acta Physica Polonica A

1 2017

1 2008

2 Diviš M.

1 Novák P.

1 Prokleška J.

1 Rusz J.

1 Sechovský V.

1 Vejpravová J.

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Magnetism and Crystal Field in PrCuAl₃ and NdCuAl₃

Electronic Structure of PrCo_2Ge_2